REMARK Name = BDB061510 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -6.092 0.975 0.378 0.00 0.00 +0.159 C ATOM 2 C LIG 1 -5.822 -0.535 0.585 0.00 0.00 +0.234 C ATOM 3 O LIG 1 -6.682 -1.397 0.393 0.00 0.00 -0.274 OA ATOM 4 N LIG 1 -4.670 -0.965 1.177 0.00 0.00 -0.302 N ATOM 5 H LIG 1 -4.639 -1.973 1.243 0.00 0.00 +0.150 HD ATOM 6 C LIG 1 -3.437 -0.240 1.496 0.00 0.00 +0.161 C ATOM 7 C LIG 1 -2.397 -0.287 0.348 0.00 0.00 +0.234 C ATOM 8 O LIG 1 -1.431 0.474 0.328 0.00 0.00 -0.274 OA ATOM 9 N LIG 1 -2.560 -1.206 -0.665 0.00 0.00 -0.302 N ATOM 10 H LIG 1 -1.920 -0.961 -1.421 0.00 0.00 +0.150 HD ATOM 11 C LIG 1 -2.419 -2.655 -0.413 0.00 0.00 +0.163 C ATOM 12 C LIG 1 -1.073 -3.117 -1.028 0.00 0.00 +0.234 C ATOM 13 O LIG 1 -0.458 -2.396 -1.820 0.00 0.00 -0.274 OA ATOM 14 N LIG 1 -0.568 -4.353 -0.743 0.00 0.00 -0.302 N ATOM 15 H LIG 1 0.268 -4.593 -1.276 0.00 0.00 +0.150 HD ATOM 16 C LIG 1 -0.759 -5.147 0.459 0.00 0.00 +0.159 C ATOM 17 C LIG 1 0.357 -5.192 1.548 0.00 0.00 +0.237 C ATOM 18 O LIG 1 0.153 -5.943 2.519 0.00 0.00 -0.274 OA ATOM 19 N LIG 1 1.474 -4.384 1.550 0.00 0.00 -0.288 N ATOM 20 C LIG 1 2.047 -3.442 0.538 0.00 0.00 +0.162 C ATOM 21 C LIG 1 3.124 -2.693 1.326 0.00 0.00 +0.033 C ATOM 22 C LIG 1 2.761 -2.885 2.785 0.00 0.00 +0.021 C ATOM 23 C LIG 1 2.556 -4.187 -0.730 0.00 0.00 +0.234 C ATOM 24 O LIG 1 1.971 -5.215 -1.099 0.00 0.00 -0.274 OA ATOM 25 N LIG 1 3.506 -3.740 -1.582 0.00 0.00 -0.302 N ATOM 26 H LIG 1 3.504 -4.282 -2.444 0.00 0.00 +0.150 HD ATOM 27 C LIG 1 4.612 -2.774 -1.515 0.00 0.00 +0.159 C ATOM 28 C LIG 1 4.634 -1.964 -2.838 0.00 0.00 +0.234 C ATOM 29 O LIG 1 4.023 -2.347 -3.840 0.00 0.00 -0.274 OA ATOM 30 N LIG 1 5.432 -0.857 -2.955 0.00 0.00 -0.302 N ATOM 31 H LIG 1 5.267 -0.372 -3.837 0.00 0.00 +0.150 HD ATOM 32 C LIG 1 6.026 -0.025 -1.892 0.00 0.00 +0.169 C ATOM 33 C LIG 1 5.344 1.362 -1.960 0.00 0.00 +0.234 C ATOM 34 O LIG 1 4.691 1.718 -2.943 0.00 0.00 -0.274 OA ATOM 35 N LIG 1 5.442 2.230 -0.910 0.00 0.00 -0.302 N ATOM 36 H LIG 1 4.952 3.096 -1.101 0.00 0.00 +0.150 HD ATOM 37 C LIG 1 5.832 1.925 0.461 0.00 0.00 +0.159 C ATOM 38 C LIG 1 4.766 1.049 1.159 0.00 0.00 +0.234 C ATOM 39 O LIG 1 5.097 -0.057 1.600 0.00 0.00 -0.274 OA ATOM 40 N LIG 1 3.467 1.431 1.289 0.00 0.00 -0.305 N ATOM 41 H LIG 1 2.942 0.796 1.876 0.00 0.00 +0.149 HD ATOM 42 C LIG 1 2.808 2.682 0.945 0.00 0.00 +0.200 C ATOM 43 C LIG 1 2.887 3.709 2.078 0.00 0.00 +0.231 C ATOM 44 O LIG 1 3.428 3.462 3.154 0.00 0.00 -0.274 OA ATOM 45 N LIG 1 2.344 4.941 1.868 0.00 0.00 -0.305 N ATOM 46 H LIG 1 2.495 5.583 2.639 0.00 0.00 +0.149 HD ATOM 47 C LIG 1 1.595 5.413 0.715 0.00 0.00 +0.200 C ATOM 48 C LIG 1 1.805 6.917 0.544 0.00 0.00 +0.231 C ATOM 49 O LIG 1 2.936 7.400 0.531 0.00 0.00 -0.274 OA ATOM 50 N LIG 1 0.728 7.741 0.430 0.00 0.00 -0.302 N ATOM 51 H LIG 1 0.969 8.720 0.263 0.00 0.00 +0.150 HD ATOM 52 C LIG 1 -0.705 7.465 0.628 0.00 0.00 +0.168 C ATOM 53 C LIG 1 -1.020 7.294 2.124 0.00 0.00 +0.101 C ATOM 54 S LIG 1 -2.653 6.558 2.505 0.00 0.00 -0.149 S ATOM 55 C LIG 1 -2.411 4.867 1.855 0.00 0.00 +0.164 C ATOM 56 C LIG 1 -3.274 3.894 2.633 0.00 0.00 +0.223 C ATOM 57 O LIG 1 -2.837 3.357 3.655 0.00 0.00 -0.275 OA ATOM 58 N LIG 1 -4.539 3.574 2.247 0.00 0.00 -0.303 N ATOM 59 H LIG 1 -4.975 2.947 2.915 0.00 0.00 +0.149 HD ATOM 60 C LIG 1 -5.299 3.859 1.020 0.00 0.00 +0.163 C ATOM 61 C LIG 1 -4.683 3.029 -0.128 0.00 0.00 +0.234 C ATOM 62 O LIG 1 -3.826 3.492 -0.884 0.00 0.00 -0.274 OA ATOM 63 C LIG 1 2.242 -4.304 2.787 0.00 0.00 +0.109 C ATOM 64 N LIG 1 -4.985 1.699 -0.241 0.00 0.00 -0.302 N ATOM 65 H LIG 1 -4.511 1.252 -1.019 0.00 0.00 +0.150 HD ENDROOT BRANCH 52 66 ATOM 66 C LIG 1 -1.465 8.669 0.026 0.00 0.00 +0.232 C ATOM 67 O LIG 1 -0.892 9.645 -0.458 0.00 0.00 -0.274 OA ATOM 68 N LIG 1 -2.825 8.608 0.026 0.00 0.00 -0.328 N ATOM 69 H LIG 1 -3.315 8.063 0.728 0.00 0.00 +0.145 HD ATOM 70 H LIG 1 -3.300 9.443 -0.296 0.00 0.00 +0.145 HD ENDBRANCH 52 66 BRANCH 37 71 ATOM 71 C LIG 1 6.158 3.186 1.275 0.00 0.00 +0.033 C BRANCH 71 72 ATOM 72 C LIG 1 7.647 3.551 1.265 0.00 0.00 +0.023 C BRANCH 72 73 ATOM 73 C LIG 1 8.160 4.051 -0.085 0.00 0.00 +0.115 C BRANCH 73 74 ATOM 74 N LIG 1 9.600 4.170 -0.027 0.00 0.00 -0.356 N ATOM 75 H LIG 1 9.945 4.606 0.826 0.00 0.00 +0.162 HD BRANCH 74 76 ATOM 76 C LIG 1 10.406 4.529 -1.043 0.00 0.00 +0.188 C ATOM 77 N LIG 1 11.494 5.170 -0.801 0.00 0.00 -0.269 NA ATOM 78 H LIG 1 11.942 5.310 -1.714 0.00 0.00 +0.190 HD BRANCH 76 79 ATOM 79 N LIG 1 10.082 4.148 -2.292 0.00 0.00 -0.370 N ATOM 80 H LIG 1 10.062 3.129 -2.350 0.00 0.00 +0.159 HD ATOM 81 H LIG 1 9.120 4.375 -2.525 0.00 0.00 +0.159 HD ENDBRANCH 76 79 ENDBRANCH 74 76 ENDBRANCH 73 74 ENDBRANCH 72 73 ENDBRANCH 71 72 ENDBRANCH 37 71 BRANCH 60 82 ATOM 82 C LIG 1 -5.440 5.349 0.673 0.00 0.00 +0.067 C BRANCH 82 83 ATOM 83 C LIG 1 -6.628 5.601 -0.231 0.00 0.00 -0.045 A ATOM 84 C LIG 1 -7.888 5.874 0.317 0.00 0.00 +0.007 A ATOM 85 C LIG 1 -8.992 6.064 -0.517 0.00 0.00 +0.045 A ATOM 86 C LIG 1 -8.839 5.980 -1.895 0.00 0.00 +0.117 A ATOM 87 C LIG 1 -7.595 5.712 -2.458 0.00 0.00 +0.045 A ATOM 88 C LIG 1 -6.490 5.526 -1.625 0.00 0.00 +0.007 A BRANCH 86 89 ATOM 89 O LIG 1 -9.945 6.163 -2.670 0.00 0.00 -0.507 OA ATOM 90 H LIG 1 -9.688 6.079 -3.603 0.00 0.00 +0.292 HD ENDBRANCH 86 89 ENDBRANCH 82 83 ENDBRANCH 60 82 BRANCH 32 91 ATOM 91 C LIG 1 7.559 -0.045 -1.978 0.00 0.00 +0.152 C BRANCH 91 92 ATOM 92 C LIG 1 8.238 1.151 -2.599 0.00 0.00 +0.307 C ATOM 93 O LIG 1 7.697 2.123 -3.089 0.00 0.00 -0.251 OA BRANCH 92 94 ATOM 94 O LIG 1 9.590 1.085 -2.510 0.00 0.00 -0.481 OA ATOM 95 H LIG 1 9.941 0.264 -2.106 0.00 0.00 +0.295 HD ENDBRANCH 92 94 ENDBRANCH 91 92 ENDBRANCH 32 91 BRANCH 27 96 ATOM 96 C LIG 1 5.955 -3.532 -1.413 0.00 0.00 +0.032 C BRANCH 96 97 ATOM 97 C LIG 1 6.156 -4.308 -0.110 0.00 0.00 +0.003 C BRANCH 97 98 ATOM 98 C LIG 1 7.366 -5.251 -0.138 0.00 0.00 +0.015 C BRANCH 98 99 ATOM 99 C LIG 1 8.697 -4.525 -0.336 0.00 0.00 +0.077 C BRANCH 99 100 ATOM 100 N LIG 1 9.821 -5.448 -0.252 0.00 0.00 -0.330 NA ATOM 101 H LIG 1 9.711 -6.194 -0.940 0.00 0.00 +0.118 HD ATOM 102 H LIG 1 9.822 -5.909 0.658 0.00 0.00 +0.118 HD ENDBRANCH 99 100 ENDBRANCH 98 99 ENDBRANCH 97 98 ENDBRANCH 96 97 ENDBRANCH 27 96 BRANCH 16 103 ATOM 103 C LIG 1 -1.213 -6.582 0.102 0.00 0.00 +0.033 C BRANCH 103 104 ATOM 104 C LIG 1 -0.143 -7.417 -0.613 0.00 0.00 +0.023 C BRANCH 104 105 ATOM 105 C LIG 1 -0.591 -8.859 -0.864 0.00 0.00 +0.115 C BRANCH 105 106 ATOM 106 N LIG 1 -0.494 -9.651 0.348 0.00 0.00 -0.356 N ATOM 107 H LIG 1 -0.696 -9.141 1.202 0.00 0.00 +0.162 HD BRANCH 106 108 ATOM 108 C LIG 1 -0.865 -10.946 0.429 0.00 0.00 +0.188 C ATOM 109 N LIG 1 -1.160 -11.755 -0.517 0.00 0.00 -0.269 NA ATOM 110 H LIG 1 -1.074 -11.274 -1.411 0.00 0.00 +0.190 HD BRANCH 108 111 ATOM 111 N LIG 1 -0.897 -11.375 1.704 0.00 0.00 -0.370 N ATOM 112 H LIG 1 -1.040 -12.380 1.710 0.00 0.00 +0.159 HD ATOM 113 H LIG 1 -0.053 -11.142 2.213 0.00 0.00 +0.159 HD ENDBRANCH 108 111 ENDBRANCH 106 108 ENDBRANCH 105 106 ENDBRANCH 104 105 ENDBRANCH 103 104 ENDBRANCH 16 103 BRANCH 11 114 ATOM 114 C LIG 1 -3.585 -3.495 -0.972 0.00 0.00 +0.067 C BRANCH 114 115 ATOM 115 C LIG 1 -3.902 -3.317 -2.439 0.00 0.00 -0.045 A ATOM 116 C LIG 1 -3.161 -3.985 -3.424 0.00 0.00 +0.004 A ATOM 117 C LIG 1 -3.477 -3.831 -4.776 0.00 0.00 +0.000 A ATOM 118 C LIG 1 -4.541 -3.016 -5.157 0.00 0.00 +0.000 A ATOM 119 C LIG 1 -5.292 -2.356 -4.188 0.00 0.00 +0.000 A ATOM 120 C LIG 1 -4.973 -2.505 -2.837 0.00 0.00 +0.004 A ENDBRANCH 114 115 ENDBRANCH 11 114 BRANCH 6 121 ATOM 121 C LIG 1 -2.833 -0.747 2.815 0.00 0.00 +0.053 C BRANCH 121 122 ATOM 122 C LIG 1 -3.601 -0.217 4.032 0.00 0.00 +0.118 C BRANCH 122 123 ATOM 123 N LIG 1 -4.940 -0.792 4.101 0.00 0.00 -0.356 N ATOM 124 H LIG 1 -5.351 -0.985 3.194 0.00 0.00 +0.162 HD BRANCH 123 125 ATOM 125 C LIG 1 -5.849 -0.309 4.977 0.00 0.00 +0.188 C ATOM 126 N LIG 1 -5.598 0.533 5.908 0.00 0.00 -0.269 NA ATOM 127 H LIG 1 -6.450 0.755 6.421 0.00 0.00 +0.190 HD BRANCH 125 128 ATOM 128 N LIG 1 -7.076 -0.811 4.743 0.00 0.00 -0.370 N ATOM 129 H LIG 1 -7.723 -0.707 5.516 0.00 0.00 +0.159 HD ATOM 130 H LIG 1 -7.052 -1.779 4.440 0.00 0.00 +0.159 HD ENDBRANCH 125 128 ENDBRANCH 123 125 ENDBRANCH 122 123 ENDBRANCH 121 122 ENDBRANCH 6 121 BRANCH 1 131 ATOM 131 C LIG 1 -7.437 1.249 -0.329 0.00 0.00 +0.034 C BRANCH 131 133 ATOM 132 C LIG 1 -6.719 1.309 -2.806 0.00 0.00 +0.007 C ATOM 133 C LIG 1 -7.641 0.688 -1.758 0.00 0.00 -0.015 C ATOM 134 C LIG 1 -9.100 0.908 -2.179 0.00 0.00 +0.007 C ENDBRANCH 131 133 ENDBRANCH 1 131 TORSDOF 33